Information card for entry 7712190

Structure parameters

• Formula: C108 H146 Br2 N21 O12.5
• Calculated formula: C108 H146 Br2 N21 O12.5
• Title of publication: Supramolecular chemistry of two new bis(1,2,3-triazolyl)pyridine macrocycles: metal complexation, self-assembly and anion binding.
• Authors of publication: David, Arthur H. G.; Goodwin, Rosemary J.; White, Nicholas G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1902 - 1912
• a: 16.286 ± 0.003 Å
• b: 16.323 ± 0.003 Å
• c: 21.177 ± 0.004 Å
• α: 106.89 ± 0.03°
• β: 90.64 ± 0.03°
• γ: 92.77 ± 0.03°
• Cell volume: 5378.6 ± 1.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections: 0.1774
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9952
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No